ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate

C11H9ClF2N2O2 — CID 133107022

IUPACethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cc(C#N)nc1CCl
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-11(17)9-7(10(13)14)3-6(5-15)16-8(9)4-12/h3,10H,2,4H2,1H3
InChIKeyCDSMANHGCBDHLC-UHFFFAOYSA-N
MW274.65 g/mol
LogP2.81
Rot. Bonds4

About ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate

ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 133107022) has the molecular formula C11H9ClF2N2O2 and a molecular weight of 274.65 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
PubChem CID133107022
Molecular FormulaC11H9ClF2N2O2
Molecular Weight274.65 g/mol
Exact Mass274.03
IUPAC Nameethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cc(C#N)nc1CCl
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-11(17)9-7(10(13)14)3-6(5-15)16-8(9)4-12/h3,10H,2,4H2,1H3
InChIKeyCDSMANHGCBDHLC-UHFFFAOYSA-N
XLogP2.81
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.65
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104291
2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118804269
ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107217
ethyl 2-amino-6-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675365
ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 133106560
6-(chloromethyl)-4-(difluoromethyl)-5-(hydroxymethyl)pyridine-2-carbonitrile
CID 118809883
ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 133107641
methyl 2-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 130103649
ethyl 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857
ethyl 6-chloro-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134674106
ethyl 2-chloro-4-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134684738
ethyl 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134674225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate (CID 133107022) is ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(C(F)F)cc(C#N)nc1CCl.
What is the InChIKey of ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is CDSMANHGCBDHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O2/c1-2-18-11(17)9-7(10(13)14)3-6(5-15)16-8(9)4-12/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 274.65 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 133107022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).